GENERAL INFO

Title: 000081620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -384.579888344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1416 0.6486 1.7045 2.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3337 -46.7359 -52.4567 2.3953 2.4567 -2.7735

JOB |

Energies

Energy Value Units
SCF Done: -384.579873720 Eh
Zero-point correction 0.147432 Eh
Thermal correction to Energy 0.157486 Eh
Thermal correction to Enthalpy 0.158430 Eh
Thermal correction to Gibbs Free Energy 0.108519 Eh
Sum of electronic and zero-point Energies -384.432441 Eh
Sum of electronic and thermal Energies -384.422388 Eh
Sum of electronic and thermal Enthalpies -384.421443 Eh
Sum of electronic and thermal Free Energies -384.471355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1836 1.0692 1.4442 2.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4996 -48.2503 -50.8252 -1.4194 -3.4203 -3.5398

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